Agelasine E
AlkaPlorer ID: AK319788
Synonym: None
IUPAC Name: 7-[(2E,6E)-9-[(1R)-2,2-dimethyl-6-methylidenecyclohexyl]-3,7-dimethylnona-2,6-dienyl]-9-methylpurin-9-ium-6-amine
Structure
SMILES: C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/CC/C(C)=C/CN1C=[N+](C)C2=NC=NC(N)=C21
InChI: InChI=1S/C26H40N5/c1-19(12-13-22-21(3)11-8-15-26(22,4)5)9-7-10-20(2)14-16-31-18-30(6)25-23(31)24(27)28-17-29-25/h9,14,17-18,22H,3,7-8,10-13,15-16H2,1-2,4-6H3,(H2,27,28,29)/q+1/b19-9+,20-14+/t22-/m0/s1
InChIKey: PPCBHTAMQFLZHZ-VTUSAZOXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agelas nakamurai | Agelas | Agelasidae | Agelasida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 422.6410000000001
TPSA？: 60.61
MolLogP？: 5.673500000000004
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Protein-tyrosine phosphatase 1B | IC50 | 24000.0 | nM | 10.1021/acs.jnatprod.5b00375 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | IZ | 10.0 | mm | 10.1021/acs.jnatprod.5b00375 |
| Mycolicibacterium smegmatis | Mycolicibacterium smegmatis | IZ | 14.0 | mm | 10.1021/acs.jnatprod.5b00375 |
| None | NON-PROTEIN TARGET | IC50 | 50000.0 | nM | 10.1021/acs.jnatprod.5b00375 |